[(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-7-acetyloxy-9-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-13-yl] benzoate

Details

• Internal ID: f6775414-6868-48b5-99b6-5c671294e241
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-7-acetyloxy-9-hydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-13-yl] benzoate
• SMILES (Canonical): CC(=C)C1CCC2(C1CCC3(C2C(CC4C3(CC(C5C4(CCC(C5=C)O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)C)C
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5=C)O)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)C)C
• InChI: InChI=1S/C38H52O5/c1-22(2)26-14-17-35(5)27(26)15-19-37(7)33(35)29(43-34(41)25-12-10-9-11-13-25)20-31-36(6)18-16-28(40)23(3)32(36)30(42-24(4)39)21-38(31,37)8/h9-13,26-33,40H,1,3,14-21H2,2,4-8H3/t26-,27-,28-,29+,30+,31+,32+,33+,35-,36+,37+,38+/m0/s1
• InChI Key: QQTGBUCIDBNZPW-LDYBPOAOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂O₅
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.38147475 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 8.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.30%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.56%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.86%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.97%	94.08%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.55%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.54%	82.69%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.53%	92.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.78%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.76%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.46%	95.89%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.87%	97.53%
CHEMBL5028	O14672	ADAM10	85.22%	97.50%
CHEMBL240	Q12809	HERG	83.89%	89.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.44%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.98%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.83%	96.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.60%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.94%	94.23%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.81%	94.97%
CHEMBL2996	Q05655	Protein kinase C delta	80.61%	97.79%

Plants that contains it

• Eurycorymbus cavaleriei

Cross-Links

• PubChem: 50900209
• LOTUS: LTS0205680
• wikiData: Q105226036